1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione

C30H28N2O2 — CID 129159713

IUPAC1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(=C2c3ccccc3CCc3ccccc32)CC1)c1c[nH]c2c1=CCCC=2
InChIInChI=1S/C30H28N2O2/c33-29(26-19-31-27-12-6-5-11-25(26)27)30(34)32-17-15-22(16-18-32)28-23-9-3-1-7-20(23)13-14-21-8-2-4-10-24(21)28/h1-4,7-12,19,31H,5-6,13-18H2
InChIKeyXBETWUXGILBDNL-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.78
Rot. Bonds2

About 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione

1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione (PubChem CID 129159713) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione
PubChem CID129159713
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Name1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(=C2c3ccccc3CCc3ccccc32)CC1)c1c[nH]c2c1=CCCC=2
InChIInChI=1S/C30H28N2O2/c33-29(26-19-31-27-12-6-5-11-25(26)27)30(34)32-17-15-22(16-18-32)28-23-9-3-1-7-20(23)13-14-21-8-2-4-10-24(21)28/h1-4,7-12,19,31H,5-6,13-18H2
InChIKeyXBETWUXGILBDNL-UHFFFAOYSA-N
XLogP3.78
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione (CID 129159713) is 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCC(=C2c3ccccc3CCc3ccccc32)CC1)c1c[nH]c2c1=CCCC=2.
What is the InChIKey of 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione?
The InChIKey is XBETWUXGILBDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2/c33-29(26-19-31-27-12-6-5-11-25(26)27)30(34)32-17-15-22(16-18-32)28-23-9-3-1-7-20(23)13-14-21-8-2-4-10-24(21)28/h1-4,7-12,19,31H,5-6,13-18H2.
What are the key properties of 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione?
1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione has a molecular weight of 448.57 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-1H-indol-3-yl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 129159713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).